GENERAL INFO

Title: /functional-test/NpBn TPSSh-D3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495325
Program: TURBOMOLE 7.8.1
Author: O'Leary, Cara: Vlaisavljevich, Bess
Formula: C49H103N12NpP3
Calculation type: Geometry optimization
Method(s): U-DFT (tpssh, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Symmetry
Symmetry group of the molecule c1
Symmetry operators: c1(z)
Charge -0
Multiplicity 4

Bond distances

Atom1 Atom2 Distance
Np1 C2 2.525823
Np1 N112 2.134777
Np1 N17 2.134419
Np1 N61 2.145969
C2 H4 1.094511
C2 C5 1.466522
C2 H3 1.097708
C5 C14 1.410931
C5 C6 1.410307
C6 H7 1.085178
C6 C8 1.388215
C8 H9 1.085670
C8 C10 1.394419
C10 H11 1.083945
C10 C12 1.394232
C12 H13 1.085737
C12 C14 1.388290
C14 H15 1.085526
P16 N18 1.675029
P16 N20 1.670530
P16 N17 1.556620
P16 N19 1.702434
N18 C21 1.456788
N18 C27 1.481936
N19 C40 1.488437
N19 C24 1.462648
N20 C53 1.462259
N20 C162 1.460725
C21 C24 1.525524
C21 H23 1.093609
C21 H22 1.098818
C24 H25 1.096767
C24 H26 1.091918
C27 C36 1.531381
C27 C28 1.535541
C27 C32 1.535777
C28 H31 1.092259
C28 H30 1.093156
C28 H29 1.093707
C32 H34 1.092522
C32 H33 1.092995
C32 H35 1.092268
C36 H39 1.091205
C36 H37 1.090754
C36 H38 1.091996
C40 C41 1.537884
C40 C45 1.534599
C40 C49 1.532931
C41 H44 1.092391
C41 H43 1.092643
C41 H42 1.090849
C45 H48 1.092612
C45 H47 1.092928
C45 H46 1.092429
C49 H51 1.092279
C49 H52 1.091190
C49 H50 1.090245
C53 H55 1.090477
C53 H54 1.096849
C53 C56 1.527451
C56 H57 1.093530
C56 H59 1.092789
C56 H58 1.091044
P60 N61 1.556211
P60 N63 1.680096
P60 N62 1.696288
P60 N64 1.671379
N62 C65 1.462730
N62 C71 1.486027
N63 C68 1.457479
N63 C84 1.484348
N64 C97 1.461943
N64 C104 1.459759
C65 H67 1.096888
C65 H66 1.091876
C65 C68 1.526797
C68 H70 1.098394
C68 H69 1.093279
C71 C76 1.535788
C71 C72 1.537191
C71 C80 1.531831
C72 H75 1.091927
C72 H73 1.092651
C72 H74 1.092955
C76 H77 1.092589
C76 H79 1.092440
C76 H78 1.093005
C80 H81 1.090545
C80 H83 1.090925
C80 H82 1.092683
C84 C85 1.534689
C84 C89 1.533141
C84 C93 1.534926
C85 H86 1.090494
C85 H88 1.094118
C85 H87 1.091543
C89 H91 1.090999
C89 H90 1.091382
C89 H92 1.090204
C93 H95 1.092501
C93 H94 1.092515
C93 H96 1.093020
C97 H99 1.090666
C97 H98 1.097476
C97 C100 1.527215
C100 H102 1.093069
C100 H101 1.090853
C100 H103 1.093524
C104 H106 1.089376
C104 H105 1.098680
C104 C107 1.526170
C107 H109 1.093026
C107 H110 1.092705
C107 H108 1.092020
P111 N113 1.683237
P111 N114 1.694913
P111 N112 1.557101
P111 N115 1.671157
N113 C116 1.456741
N113 C122 1.482450
N114 C119 1.463509
N114 C135 1.489770
N115 C155 1.462218
N115 C148 1.463422
C116 H117 1.097988
C116 H118 1.094223
C116 C119 1.526978
C119 H121 1.091561
C119 H120 1.096495
C122 C131 1.534788
C122 C127 1.536512
C122 C123 1.532429
C123 H124 1.090582
C123 H126 1.090419
C123 H125 1.092293
C127 H130 1.093281
C127 H129 1.093441
C127 H128 1.091002
C131 H133 1.092535
C131 H134 1.092540
C131 H132 1.092310
C135 C140 1.537326
C135 C136 1.530892
C135 C144 1.534785
C136 H137 1.090684
C136 H138 1.092014
C136 H139 1.090852
C140 H142 1.092634
C140 H141 1.092532
C140 H143 1.090567
C144 H147 1.092252
C144 H145 1.092792
C144 H146 1.092783
C148 C151 1.528044
C148 H149 1.096314
C148 H150 1.090877
C151 H152 1.092646
C151 H153 1.093621
C151 H154 1.090879
C155 H156 1.089262
C155 H157 1.097645
C155 C158 1.527167
C158 H161 1.092880
C158 H160 1.090672
C158 H159 1.093030
C162 C165 1.526481
C162 H164 1.089445
C162 H163 1.098408
C165 H167 1.092823
C165 H166 1.093110
C165 H168 1.091381

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 651.810385 -650.010039 1.800346
y 3799.214825 -3798.348579 0.866246
z 16443.503192 -16443.157311 0.345881
μ [Debye] 5.1537

Quadrupole moment

NUC ELEC TOTAL
xx 14069.934940 -14412.517836 -342.582896
yy 43612.926551 -43931.538547 -318.611996
zz 500959.097798 -501271.567284 -312.469486
xy 2067.234700 -2068.155789 -0.921089
xz 16432.345032 -16385.802138 46.542894
yz 110908.481708 -110878.484522 29.997186
1/3 trace -324.554793
Anisotropy 99.801491

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 281
Occupied orbitals beta 278
Secondary orbitals alpha 2438
Secondary orbitals beta 2441
Number of basis functions 2719

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy tpssh -4126.256802228 Eh
D3 Dispersion correction -0.265202122
Multiplicity (from alpha-beta) 4
<S^2> 3.778 (expected value: 3.750)


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